3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-5.5714 -0.7680 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -2.2086 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 2.7784 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 2.3448 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 -0.4183 -0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0380 1.0266 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 -0.5256 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 2.0400 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 0.6181 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 2.0033 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 -0.8864 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1619 -1.3060 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 0.4423 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -1.8056 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 -0.8640 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 -1.9762 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 1.6169 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -0.9935 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 0.0169 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 1.3764 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 -0.6016 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 -1.9589 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 0.0491 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 1.1474 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 1.2626 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 1.8443 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 3.0468 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 2.5951 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 2.4900 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -0.2793 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 -1.9281 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 -1.0994 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6414 -1.1278 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 -2.3745 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 -2.7000 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -2.9857 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 -1.5479 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 -2.8349 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 -0.6870 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8703 0.7029 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 0.6546 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m1/s1
4.3 InChlKey
XDUXBBDRILEIEZ-LJQANCHMSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)CO
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
